3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea

C18H23N3O2S2 — CID 9215572

IUPAC3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H23N3O2S2/c1-12-5-6-13(2)17(11-12)20-18(24)21(4)14(3)15-7-9-16(10-8-15)25(19,22)23/h5-11,14H,1-4H3,(H,20,24)(H2,19,22,23)/t14-/m0/s1
InChIKeyYYCZGOOEPSGABU-AWEZNQCLSA-N
MW377.54 g/mol
LogP3.34
Rot. Bonds4

About 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea

3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 9215572) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID9215572
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H23N3O2S2/c1-12-5-6-13(2)17(11-12)20-18(24)21(4)14(3)15-7-9-16(10-8-15)25(19,22)23/h5-11,14H,1-4H3,(H,20,24)(H2,19,22,23)/t14-/m0/s1
InChIKeyYYCZGOOEPSGABU-AWEZNQCLSA-N
XLogP3.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 51292168
3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9215616
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9283811
(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925
N-(2,5-dimethylphenyl)-N'-methyl-N'-[(1R)-1-phenylethyl]oxamide
CID 97313554
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635530
2-methoxy-N,5-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 8801941
1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
N,3-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiophene-2-carboxamide
CID 34734892
4-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 55439563
N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]cyclopentanecarboxamide
CID 34737287
N-methyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]cyclobutanecarboxamide
CID 34737269

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea (CID 9215572) is 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea is Cc1ccc(C)c(NC(=S)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is YYCZGOOEPSGABU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-12-5-6-13(2)17(11-12)20-18(24)21(4)14(3)15-7-9-16(10-8-15)25(19,22)23/h5-11,14H,1-4H3,(H,20,24)(H2,19,22,23)/t14-/m0/s1.
What are the key properties of 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 377.54 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 9215572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).